Ethoprophos_CONF721_octanol

Title:	Ethoprophos_CONF721_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383904
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF721_octanol
S	1.348186	1.453117	-0.304346
S	-1.685475	0.662079	-1.426550
P	0.124900	-0.148386	-0.807721
O	-0.106143	-0.856234	0.612988
O	0.645372	-1.039484	-1.876889
C	2.994099	0.674714	-0.546940
C	-2.125460	1.858493	-0.104770
C	3.364682	-0.397108	0.461309
C	-2.626711	1.264652	1.198925
C	3.327033	0.063189	1.907217
C	-3.848447	0.376454	1.048808
C	-0.873084	-2.079259	0.686772
C	0.030058	-3.287329	0.724534
H	3.679162	1.522270	-0.481243
H	3.042480	0.300034	-1.568450
H	-2.907865	2.457255	-0.575755
H	-1.283182	2.531599	0.059368
H	2.732119	-1.276798	0.326861
H	4.378114	-0.719018	0.203928
H	-1.822425	0.728390	1.703219
H	-2.871586	2.113238	1.844550
H	3.949599	0.947298	2.057688
H	3.698592	-0.717617	2.571581
H	2.315047	0.311419	2.227582
H	-3.641243	-0.504500	0.439959
H	-4.674537	0.914775	0.579552
H	-4.193806	0.027040	2.022387
H	-1.576420	-2.142779	-0.147899
H	-1.461151	-2.001784	1.600892
H	0.726498	-3.240005	1.562189
H	-0.578241	-4.184095	0.849848
H	0.598603	-3.397674	-0.198613

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.077168
S1	C6	1.836789
S2	C7	1.836327
S2	P3	2.077802
P3	O5	1.485957
P3	O4	1.604009
O4	C12	1.445487
C6	H15	1.089132
C6	H14	1.091778
C6	C8	1.517465
C7	H17	1.090617
C7	H16	1.092017
C7	C9	1.517735
C8	H18	1.091818
C8	H19	1.094036
C8	C10	1.517874
C9	H20	1.090305
C9	H21	1.094026
C9	C11	1.517916
C10	H22	1.091732
C10	H24	1.090123
C10	H23	1.090456
C11	H27	1.090513
C11	H25	1.090739
C11	H26	1.091978
C12	C13	1.508816
C12	H28	1.093340
C12	H29	1.089697
C13	H30	1.090383
C13	H32	1.089780
C13	H31	1.090835

Solvation input


CPCM Dielectric	-0.02155350Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68887431	Eh
Nuclear Repulsion	1312.22108550	Eh
Electronic Energy	-2916.90995981	Eh
One Electron Energy	-4818.42418529	Eh
Two Electron Energy	1901.51422548	Eh
Potential Energy	-3205.00002332	Eh
Kinetic Energy	1600.31114901	Eh
Virial Ratio	2.00273555
Dispersion correction	-0.015371286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31884	-0.08114	-0.39998
y	-6.46646	6.87183	0.40537
z	16.36094	-14.46673	1.89421
μ [Debye]			5.02759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68887431	Eh
Final Single Point Energy	-1604.7042456
CPCM Dielectric	-0.0215535	Eh
Nuclear Repulsion	1312.2210855	Eh
Dispersion correction	-0.015371286	Eh

Report data

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